RDMIF::Hydrophilic Class Reference

class for calculation of hydrophilic field of molecule More...

#include <MIFDescriptors.h>

Public Member Functions
	Hydrophilic (const RDKit::ROMol &mol, int confId=-1, bool fixed=true, double cutoff=1.0)
	constructs Hydrophilic object from a molecule object
	~Hydrophilic ()
double	operator() (double x, double y, double z, double thres) const

Detailed Description

class for calculation of hydrophilic field of molecule

Definition at line 498 of file MIFDescriptors.h.

Constructor & Destructor Documentation

Hydrophilic()

RDMIF::Hydrophilic::Hydrophilic	(	const RDKit::ROMol &	mol,
		int	confId = -1,
		bool	fixed = true,
		double	cutoff = 1.0 )

constructs Hydrophilic object from a molecule object

params:

Parameters

mol	molecule object
confId	conformation id which is used to get positions of atoms (default: -1)
fixed	for some groups, two different angle dependencies are defined in GRID: one which takes some flexibility of groups (rotation/swapping of lone pairs and hydrogen) into account and one for strictly fixed conformations if true, strictly fixed conformations (default: fixed)
cutoff	minimum cutoff distance [A] (default: 1.0)

~Hydrophilic()

RDMIF::Hydrophilic::~Hydrophilic ( )

inline

Definition at line 515 of file MIFDescriptors.h.

Member Function Documentation

operator()()

double RDMIF::Hydrophilic::operator()	(	double	x,
		double	y,
		double	z,
		double	thres ) const

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The documentation for this class was generated from the following file:

• MIFDescriptors.h